
 CHEMBL596211

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.5117   -0.9834    2.0587 C   0  0  0  0  0
    2.6659   -0.1097    1.3197 O   0  0  0  0  0
    3.2862    1.0710    0.9635 C   0  0  0  0  0
    4.5352    1.3413    1.3932 N   0  0  0  0  0
    5.0725    2.5217    0.9901 C   0  0  0  0  0
    4.4390    3.4563    0.1672 C   0  0  0  0  0
    3.1394    3.1236   -0.2419 C   0  0  0  0  0
    2.5527    1.9251    0.1607 C   0  0  0  0  0
    5.0914    4.7036   -0.2745 C   0  0  0  0  0
    4.3769    5.9104   -0.3428 C   0  0  0  0  0
    4.9619    7.0789   -0.8431 C   0  0  0  0  0
    6.2909    7.0863   -1.2789 C   0  0  0  0  0
    7.0275    5.8991   -1.1740 C   0  0  0  0  0
    6.4343    4.7268   -0.6855 C   0  0  0  0  0
    6.9200    8.3432   -1.8513 C   0  0  0  0  0
    7.6221    9.1272   -0.8131 N   0  0  0  0  0
    8.9521    8.8523   -0.5141 C   0  0  0  0  0
    9.6428    9.2585    0.5611 C   0  0  0  0  0
    8.8966   10.0530    1.5629 C   0  0  0  0  0
    9.3990   10.4197    2.6194 O   0  0  0  0  0
    7.4991   10.4425    1.2377 C   0  0  0  0  0
    6.8993    9.9975    0.0390 C   0  0  0  0  0
    5.6116   10.5041   -0.2217 C   0  0  0  0  0
    4.9342   11.3398    0.6718 C   0  0  0  0  0
    5.5311   11.7165    1.8661 C   0  0  0  0  0
    6.8188   11.2754    2.1461 C   0  0  0  0  0
    4.9738   10.2360   -1.3702 F   0  0  0  0  0
   11.0575    8.8863    0.7392 C   0  0  0  0  0
   11.7113    8.9314    1.7624 O   0  0  0  0  0
   11.6465    8.4705   -0.4031 O   0  0  0  0  0
    2.9377   -1.8872    2.2857 H   0  0  0  0  0
    3.8149   -0.5347    3.0107 H   0  0  0  0  0
    4.3838   -1.2835    1.4674 H   0  0  0  0  0
    6.0747    2.7003    1.3727 H   0  0  0  0  0
    2.5766    3.7851   -0.8962 H   0  0  0  0  0
    1.5510    1.6590   -0.1564 H   0  0  0  0  0
    3.3415    5.9563   -0.0098 H   0  0  0  0  0
    4.3547    7.9785   -0.8984 H   0  0  0  0  0
    8.0674    5.8667   -1.4920 H   0  0  0  0  0
    7.0345    3.8188   -0.6605 H   0  0  0  0  0
    6.1922    8.9260   -2.4209 H   0  0  0  0  0
    7.6407    8.0373   -2.6239 H   0  0  0  0  0
    9.4310    8.2295   -1.2673 H   0  0  0  0  0
    3.9404   11.6961    0.4155 H   0  0  0  0  0
    5.0076   12.3632    2.5655 H   0  0  0  0  0
    7.3016   11.5869    3.0714 H   0  0  0  0  0
   12.5710    8.3031   -0.1187 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 22  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 28  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
 25 45  1  0  0  0
 26 46  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL596211

>  <PubChem CID>
24967790

>  <Formula>
C23H17FN2O4

>  <Molecular Weight>
404.397000

>  <IUPAC Name>
8-fluoro-1-[[4-(6-methoxypyridin-3-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=NC=C(C=C1)C2=CC=C(C=C2)CN3C=C(C(=O)C4=C3C(=CC=C4)F)C(=O)O

>  <Isomeric SMILES>
COC1=NC=C(C=C1)C2=CC=C(C=C2)CN3C=C(C(=O)C4=C3C(=CC=C4)F)C(=O)O

>  <InChI Std. ID>
InChI=1S/C23H17FN2O4/c1-30-20-10-9-16(11-25-20)15-7-5-14(6-8-15)12-26-13-18(23(28)29)22(27)17-3-2-4-19(24)21(17)26/h2-11,13H,12H2,1H3,(H,28,29)

>  <InChI Key>
ANLCRMHUAHFDNE-UHFFFAOYSA-N

